2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile

C12H19N3S — CID 104587228

IUPAC2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile
SMILESCC(C)c1ncc(CNCC(C)(C)C#N)s1
InChIInChI=1S/C12H19N3S/c1-9(2)11-15-6-10(16-11)5-14-8-12(3,4)7-13/h6,9,14H,5,8H2,1-4H3
InChIKeyCHRPNUXODKCKKO-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.91
Rot. Bonds5

About 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile

2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile (PubChem CID 104587228) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile
PubChem CID104587228
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile
SMILESCC(C)c1ncc(CNCC(C)(C)C#N)s1
InChIInChI=1S/C12H19N3S/c1-9(2)11-15-6-10(16-11)5-14-8-12(3,4)7-13/h6,9,14H,5,8H2,1-4H3
InChIKeyCHRPNUXODKCKKO-UHFFFAOYSA-N
XLogP2.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61282504
3,3,3-trifluoro-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115694089
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104881401
1-(1,2-oxazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 115694095
(2R)-2-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propan-1-ol
CID 103757495
3-ethoxy-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115693948
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]acetonitrile
CID 61280637
1-ethylsulfanyl-N-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 115694090
N-[(2-butan-2-yl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 63717618
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
2-N,2-N,2-trimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 60777467
3-[(3-bromofuran-2-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587447

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile (CID 104587228) is 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile is CC(C)c1ncc(CNCC(C)(C)C#N)s1.
What is the InChIKey of 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile?
The InChIKey is CHRPNUXODKCKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(2)11-15-6-10(16-11)5-14-8-12(3,4)7-13/h6,9,14H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile?
2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile has a molecular weight of 237.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-5-yl)methylamino]propanenitrile is sourced from PubChem (CID 104587228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).